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CAS Number: 121007-17-8
SMILES : CC(=C)C#Cc1c(ccc(c1)C(=O))O
CHEM :
MOL FOR: C12 H10 O2
MOL WT : 186.21
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.18E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00291 (Modified Grain method)
Subcooled liquid VP: 0.000169 mm Hg (25 deg C, Mod-Grain method)
: 0.0226 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 594.9
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 333.44 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.87E-010 atm-m3/mole (3.92E-005 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.978E-009 atm-m3/mole (9.097E-004 Pa-m3/mole)
VP: 2.18E-005 mm Hg (source: MPBPVP)
WS: 595 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -7.801 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0593
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8664 (weeks )
Biowin4 (Primary Survey Model) : 3.8154 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6712
Biowin6 (MITI Non-Linear Model): 0.6940
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5265
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0225 Pa (0.000169 mm Hg)
Log Koa (Koawin est ): 10.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000133
Octanol/air (Koa) model: 0.0138
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00479
Mackay model : 0.0105
Octanol/air (Koa) model: 0.525
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 112.6652 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.139 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.173500 E-17 cm3/molecule-sec
Half-Life = 0.977 Days (at 7E11 mol/cm3)
Half-Life = 23.438 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00766 (Junge-Pankow, Mackay avg)
0.525 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 226.4 L/kg (MCI method)
Log Koc: 2.355 (MCI method)
Koc : 312.2 L/kg (Kow method)
Log Koc: 2.494 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.611 (BCF = 40.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5212 days (HL = 0.3012 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.723 (BCF = 52.83)
Log BAF Arnot-Gobas method (upper trophic) = 1.723 (BAF = 52.83)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 3.87E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.064E+006 hours (8.602E+004 days)
Half-Life from Model Lake : 2.252E+007 hours (9.384E+005 days)
Removal In Wastewater Treatment:
Total removal: 5.29 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.17 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00671 2.08 1000
Water 17.9 360 1000
Soil 81.9 720 1000
Sediment 0.187 3.24e+003 0
Persistence Time: 749 hr